GENERAL INFO

Title: /pF_Bpin/pNO2_PhI Cu_Phen_pFPhpNO2Ph_I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43034
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C24H16CuFIN3O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -1547.63800887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7082 -21.4668 0.3786 21.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9139 -287.6409 -190.4020 -0.7749 -19.7094 6.1508

JOB |

Energies

Energy Value Units
SCF Done: -1547.63800887 Eh
Zero-point correction 0.351071 Eh
Thermal correction to Energy 0.378720 Eh
Thermal correction to Enthalpy 0.379664 Eh
Thermal correction to Gibbs Free Energy 0.287201 Eh
Sum of electronic and zero-point Energies -1547.286938 Eh
Sum of electronic and thermal Energies -1547.259289 Eh
Sum of electronic and thermal Enthalpies -1547.258345 Eh
Sum of electronic and thermal Free Energies -1547.350808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7082 -21.4668 0.3786 21.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9140 -287.6409 -190.4020 -0.7749 -19.7094 6.1508

Report data Creative Commons License
This HTML file Creative Commons License